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ZINC Item

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48631389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(methoxymethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-1-yl]acetic 2-[2-(methoxymethyl)-6,7-dihydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.29	4.82	-48.91	0	7	-1	86	277.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.29	5.51	-34.15	1	7	0	87	278.264	4	↓ MOL2 SDF SMILES Flexibase

48631390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(methoxymethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-1-yl]propanoic 3-[2-(methoxymethyl)-6,7-dihydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.56	5.31	-46.41	0	7	-1	86	291.283	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	6	-40.02	1	7	0	87	292.291	5	↓ MOL2 SDF SMILES Flexibase

52945174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)methyl]-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-[(3-chlorophenyl)methyl]-6,7-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	7.28	-10.89	1	4	0	47	300.745	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	7.69	-35.97	2	4	1	48	301.753	2	↓ MOL2 SDF SMILES Flexibase

12537579

Analogs

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Popular Name: 2-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-1-yl)-N,N-diphenethyl-acetamide 2-(2-methyl-6,7-dihydro-[1,4]dio…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	14.83	-20.26	0	6	0	57	455.558	8	↓ MOL2 SDF SMILES Flexibase

36864946

Analogs

34939132
34939133
34939134
34939135
34939146

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)pentan-2-amine (2S)-2-(6,7-dihydro-3H-[1,4]diox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	3.04	-53.02	4	5	1	75	262.333	3	↓ MOL2 SDF SMILES Flexibase

36864947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)pentan-2-amine (2R)-2-(6,7-dihydro-3H-[1,4]diox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	2.99	-50.93	4	5	1	75	262.333	3	↓ MOL2 SDF SMILES Flexibase

36964416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-methylbutyl]-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-[(1R)-1-methylbutyl]-6,7-dihyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	5.75	-9.21	1	4	0	47	246.31	3	↓ MOL2 SDF SMILES Flexibase

36964417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-methylbutyl]-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-[(1S)-1-methylbutyl]-6,7-dihyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	5.74	-9.21	1	4	0	47	246.31	3	↓ MOL2 SDF SMILES Flexibase

36964418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-methyl-2-furyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(5-methyl-2-furyl)-6,7-dihydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	5	-9.65	1	5	0	60	256.261	1	↓ MOL2 SDF SMILES Flexibase

36964419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-bromo-5-fluoro-phenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(2-bromo-5-fluoro-phenyl)-6,7-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	7.34	-9.3	1	4	0	47	349.159	1	↓ MOL2 SDF SMILES Flexibase

36964420

Analogs

42173413
42173465

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-furyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(2-furyl)-6,7-dihydro-3H-[1,4]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	4.17	-10.04	1	5	0	60	242.234	1	↓ MOL2 SDF SMILES Flexibase

36964421

Analogs

42173357

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)benzonitrile 4-(6,7-dihydro-3H-[1,4]dioxino[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	6.59	-12.2	1	5	0	71	277.283	1	↓ MOL2 SDF SMILES Flexibase

36964422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-bromo-4-fluoro-phenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(2-bromo-4-fluoro-phenyl)-6,7-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	7.33	-10.48	1	4	0	47	349.159	1	↓ MOL2 SDF SMILES Flexibase

36964423

Analogs

42173286
42173289
42173303
42173321
42173339

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,5-difluorophenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(2,5-difluorophenyl)-6,7-dihyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	6.5	-11.34	1	4	0	47	288.253	1	↓ MOL2 SDF SMILES Flexibase

36964424

Analogs

31943919

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethylphenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(4-ethylphenyl)-6,7-dihydro-3H…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	7.64	-9.78	1	4	0	47	280.327	2	↓ MOL2 SDF SMILES Flexibase

36964425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-2-fluoro-phenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(4-chloro-2-fluoro-phenyl)-6,7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	6.86	-7.63	1	4	0	47	304.708	1	↓ MOL2 SDF SMILES Flexibase

36964426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-fluorophenyl)methyl]-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-[(3-fluorophenyl)methyl]-6,7-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	6.84	-11.56	1	4	0	47	284.29	2	↓ MOL2 SDF SMILES Flexibase

36964427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-difluorophenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(3,5-difluorophenyl)-6,7-dihyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	6.33	-8.72	1	4	0	47	288.253	1	↓ MOL2 SDF SMILES Flexibase

36964428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2,4,4-trimethylpentyl]-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-[(2R)-2,4,4-trimethylpentyl]-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	7.1	-9.18	1	4	0	47	288.391	4	↓ MOL2 SDF SMILES Flexibase

36964429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2,4,4-trimethylpentyl]-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-[(2S)-2,4,4-trimethylpentyl]-6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	7.78	-8.67	1	4	0	47	288.391	4	↓ MOL2 SDF SMILES Flexibase

36964430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-bromo-3-pyridyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(5-bromo-3-pyridyl)-6,7-dihydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	5.02	-9.4	1	5	0	60	332.157	1	↓ MOL2 SDF SMILES Flexibase

36964431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylthiazol-5-yl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(4-methylthiazol-5-yl)-6,7-dih…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	4.28	-10.74	1	5	0	60	273.317	1	↓ MOL2 SDF SMILES Flexibase

36964432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-methylpyrazin-2-yl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(5-methylpyrazin-2-yl)-6,7-dih…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	3.1	-10.23	1	6	0	73	268.276	1	↓ MOL2 SDF SMILES Flexibase

36964433

Analogs

42173357

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)benzonitrile 3-(6,7-dihydro-3H-[1,4]dioxino[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.76	6.59	-14.54	1	5	0	71	277.283	1	↓ MOL2 SDF SMILES Flexibase

36964434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chloro-4-fluoro-phenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(2-chloro-4-fluoro-phenyl)-6,7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	7.14	-10.81	1	4	0	47	304.708	1	↓ MOL2 SDF SMILES Flexibase

36964435

Analogs

31943908
34939131

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethylphenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(3,5-dimethylphenyl)-6,7-dihyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	7.52	-9.97	1	4	0	47	280.327	1	↓ MOL2 SDF SMILES Flexibase

36964436

Analogs

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Popular Name: 2-(5-bromo-2-furyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(5-bromo-2-furyl)-6,7-dihydro-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	4.91	-7.57	1	5	0	60	321.13	1	↓ MOL2 SDF SMILES Flexibase

36964437

Analogs

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Popular Name: 2-[(4-bromophenyl)methyl]-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-[(4-bromophenyl)methyl]-6,7-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	7.4	-11.45	1	4	0	47	345.196	2	↓ MOL2 SDF SMILES Flexibase

36964438

Analogs

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Popular Name: 2-(2,3-dichlorophenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(2,3-dichlorophenyl)-6,7-dihyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	7.53	-12.77	1	4	0	47	321.163	1	↓ MOL2 SDF SMILES Flexibase

36964439

Analogs

42173157
42173342
42173386
42173392
31943932

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,6-dichlorophenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(2,6-dichlorophenyl)-6,7-dihyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	7.73	-10.77	1	4	0	47	321.163	1	↓ MOL2 SDF SMILES Flexibase

36964440

Analogs

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Popular Name: 2-(4-bromo-2-fluoro-phenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(4-bromo-2-fluoro-phenyl)-6,7-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.93	6.97	-7.48	1	4	0	47	349.159	1	↓ MOL2 SDF SMILES Flexibase

36964476

Analogs

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Popular Name: 2-(2-isopropyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-1-yl)acetic 2-(2-isopropyl-6,7-dihydro-[1,4]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	6.86	-49.5	0	6	-1	76	275.284	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	7.42	-36.51	1	6	0	78	276.292	3	↓ MOL2 SDF SMILES Flexibase

36964477

Analogs

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Popular Name: 2-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-1-yl)acetic 2-(2-propyl-6,7-dihydro-[1,4]dio…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	7.23	-48.74	0	6	-1	76	275.284	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	7.61	-38.49	1	6	0	78	276.292	4	↓ MOL2 SDF SMILES Flexibase

36964478

Analogs

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Popular Name: 2-(2-cyclopropyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic 2-(2-cyclopropyl-6,7-dihydro-[1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	7.4	-50.4	0	6	-1	76	273.268	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	7.75	-37.24	1	6	0	78	274.276	3	↓ MOL2 SDF SMILES Flexibase

36964479

Analogs

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Popular Name: 3-(2-isopropyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-1-yl)propanoic 3-(2-isopropyl-6,7-dihydro-[1,4]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	7.36	-45.29	0	6	-1	76	289.311	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	7.83	-42.23	1	6	0	78	290.319	4	↓ MOL2 SDF SMILES Flexibase

54435045

Analogs

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Popular Name: 2-(2-propoxyethyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(2-propoxyethyl)-6,7-dihydro-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	4.6	-9.3	1	5	0	56	262.309	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	5.01	-30.59	2	5	1	58	263.317	5	↓ MOL2 SDF SMILES Flexibase

36974703

Analogs

36974705

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Popular Name: (2S)-1-(6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propan-2-amine (2S)-1-(6,7-dihydro-3H-[1,4]diox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.40	2.42	-41.72	4	5	1	75	234.279	2	↓ MOL2 SDF SMILES Flexibase

36974705

Analogs

36974703

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Popular Name: (2R)-1-(6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propan-2-amine (2R)-1-(6,7-dihydro-3H-[1,4]diox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.40	1.61	-46.93	4	5	1	75	234.279	2	↓ MOL2 SDF SMILES Flexibase

54701366

Analogs

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Popular Name: 2-(6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methyl-propan-1-ol 2-(6,7-dihydro-3H-[1,4]dioxino[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	1.7	-9.26	2	5	0	67	248.282	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	2.03	-28.37	3	5	1	69	249.29	2	↓ MOL2 SDF SMILES Flexibase

54711004

Analogs

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Popular Name: 2-(2-chloroethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole 2-(2-chloroethyl)-6,7-dihydro-1H…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.80	4.38	-9.21	1	4	0	47	238.674	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	4.79	-33.01	2	4	1	48	239.682	2	↓ MOL2 SDF SMILES Flexibase

61445062

Analogs

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Popular Name: 2-(2-methoxy-3-pyridyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(2-methoxy-3-pyridyl)-6,7-dihy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	3.31	-14.5	1	6	0	69	283.287	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	3.44	-27.58	2	6	1	71	284.295	2	↓ MOL2 SDF SMILES Flexibase

62666552

Analogs

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Popular Name: 2-(5-fluoro-2-methyl-phenyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(5-fluoro-2-methyl-phenyl)-6,7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	7.38	-8.5	1	4	0	47	284.29	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	7.29	-28.36	2	4	1	48	285.298	1	↓ MOL2 SDF SMILES Flexibase

62778026

Analogs

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Popular Name: 2-(1H-pyrazol-4-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole 2-(1H-pyrazol-4-yl)-6,7-dihydro-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.34	2.63	-11.39	2	6	0	76	242.238	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	3.04	-33.18	3	6	1	77	243.246	1	↓ MOL2 SDF SMILES Flexibase

62824237

Analogs

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Popular Name: 2-(6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-iodo-aniline 2-(6,7-dihydro-3H-[1,4]dioxino[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	5.93	-7.81	3	5	0	73	393.184	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	5.92	-27.81	4	5	1	74	394.192	1	↓ MOL2 SDF SMILES Flexibase

62826610

Analogs

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Popular Name: 2-bromo-6-(6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline 2-bromo-6-(6,7-dihydro-3H-[1,4]d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.23	5.55	-9.44	3	5	0	73	346.184	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	5.54	-28.03	4	5	1	74	347.192	1	↓ MOL2 SDF SMILES Flexibase

62842282

Analogs

34939142

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Popular Name: 2-(4-methyl-4-piperidyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(4-methyl-4-piperidyl)-6,7-dih…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	4.09	-50.31	3	5	1	64	274.344	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	4.45	-95.8	4	5	2	65	275.352	1	↓ MOL2 SDF SMILES Flexibase

62844915

Analogs

34939142

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Popular Name: 2-(4-ethyl-4-piperidyl)-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-(4-ethyl-4-piperidyl)-6,7-dihy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	4.33	-50.43	3	5	1	64	288.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	4.64	-96.65	4	5	2	65	289.379	2	↓ MOL2 SDF SMILES Flexibase

62868862

Analogs

34939138
34939139

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Popular Name: 2-[(3S)-3-methyl-3-piperidyl]-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-[(3S)-3-methyl-3-piperidyl]-6,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	4.26	-45.11	3	5	1	64	274.344	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	4.58	-98.99	4	5	2	65	275.352	1	↓ MOL2 SDF SMILES Flexibase

62868863

Analogs

34939138
34939139

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Popular Name: 2-[(3R)-3-methyl-3-piperidyl]-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-[(3R)-3-methyl-3-piperidyl]-6,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	4.29	-45.31	3	5	1	64	274.344	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	4.58	-98.95	4	5	2	65	275.352	1	↓ MOL2 SDF SMILES Flexibase

62868866

Analogs

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Popular Name: 2-[(3S)-3-ethyl-3-piperidyl]-6,7-dihydro-3H-[1,4]dioxino[2,3-f]benzimidazole 2-[(3S)-3-ethyl-3-piperidyl]-6,7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	4.96	-45.65	3	5	1	64	288.371	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	4.78	-98.66	4	5	2	65	289.379	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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